Abstract
Structures, energies, and electronic structures as derived from integrated projected densities are presented from ab initio MO calculations of H3PO (1), H3PCH2(2), H2PO2 -(3), OPH2CH2 -(4), and H2P(CH2)2- (5). The results show that allylic conjugation is not important in 3, 4, and 5 and that the PO and PC bonds in these compounds are best represented as dipolar bonds with little double-bond character. Simple electrostatic considerations suffice to interpret many of the results obtained concerning structure and energy.
Original language | English (US) |
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Pages (from-to) | 4184-4188 |
Number of pages | 5 |
Journal | Journal of the American Chemical Society |
Volume | 109 |
Issue number | 14 |
DOIs | |
State | Published - Jul 1 1987 |
Externally published | Yes |
ASJC Scopus subject areas
- Catalysis
- General Chemistry
- Biochemistry
- Colloid and Surface Chemistry